In reply to dbryce's letter who wrote on 27 Jun:
> Hi all
>
> This may be a straightforward question, but I can't immediately find the
> answer in the documentation. How do I go about calculating electric field
> gradient tensors using ADF? Is this possible?
>
> Thanks in advance
> Dave Bryce

I thought this was connected to the quadrupole tensor calculations. See
the manual under main options -> ESR where it says
QTENS gives you the Nuclear Electric Quadrupole Hyperfine interaction (Q-tensor) [66]. The latter is directly related to the Electric
Field Gradient: the field gradient tensor elements equal the Q-tensor elements divided by the nuclear quadrupole moment, which is
calculated and printed next to the Q-tensor.

I hope this helps.

Best regards, Alex.

-- 
Dr. Alexander Angerhofer
Associate Professor of Chemistry
Department of Chemistry
The University of Florida
Box 117200
Gainesville, FL 32611-7200
USA
Tel.: (+1) 352 846 3281
alt.: (+1) 352 392 9489
lab : (+1) 352 846 3283
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